1-(1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine

C12H15NO2S — CID 117194304

IUPAC1-(1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine
SMILESCNC(C)CC1=Cc2ccccc2S1(=O)=O
InChIInChI=1S/C12H15NO2S/c1-9(13-2)7-11-8-10-5-3-4-6-12(10)16(11,14)15/h3-6,8-9,13H,7H2,1-2H3
InChIKeyMDCBUHHKPMXFMV-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.81
Rot. Bonds3

About 1-(1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine

1-(1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine (PubChem CID 117194304) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-(1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine
PubChem CID117194304
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name1-(1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine
SMILESCNC(C)CC1=Cc2ccccc2S1(=O)=O
InChIInChI=1S/C12H15NO2S/c1-9(13-2)7-11-8-10-5-3-4-6-12(10)16(11,14)15/h3-6,8-9,13H,7H2,1-2H3
InChIKeyMDCBUHHKPMXFMV-UHFFFAOYSA-N
XLogP1.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine
CID 117195321
(2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-3-methylbutanoic acid
CID 7578064
2-(1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine
CID 117120125
N-methyl-1-phenylpropan-2-amine
CID 118309477
1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propan-2-amine
CID 117120144
(2S)-N-methyl-1-phenylpropan-2-amine;1,4-xylene
CID 174875624
N-methyl-1-(4-phenylphenyl)propan-2-amine
CID 82540674
3-[2-(methylamino)propyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117194969
potassium;hydride;N-methyl-1-phenylpropan-2-amine
CID 175165101
2-methyl-3-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
CID 117120154
2-[1-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]ethenylamino]acetic acid
CID 66837184
N-methyl-1-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-2-amine
CID 117203096

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine?
The IUPAC name of 1-(1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine (CID 117194304) is 1-(1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine.
What is the SMILES notation for 1-(1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine?
The canonical SMILES for 1-(1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine is CNC(C)CC1=Cc2ccccc2S1(=O)=O.
What is the InChIKey of 1-(1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine?
The InChIKey is MDCBUHHKPMXFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-9(13-2)7-11-8-10-5-3-4-6-12(10)16(11,14)15/h3-6,8-9,13H,7H2,1-2H3.
What are the key properties of 1-(1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine?
1-(1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine has a molecular weight of 237.32 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine is sourced from PubChem (CID 117194304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).